Isotianil - ≥98% , CAS No.224049-04-1

CAS: 224049-04-1 Cat. No.: I1064996 Fórmula: C₁₁H₅Cl₂N₃OS Peso molecular: 298.100 Número CE: 619-682-1

GRADE & PURITY ≥98%

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Protected from light,Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl

IUPAC Name

3,4-dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboxamide

InChIKey

WLPCAERCXQSYLQ-UHFFFAOYSA-N

INCHI

1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17)

Peso molecular

298.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Thiazolecarboxamides Benzonitriles 2-heteroaryl carboxamides Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - 2-heteroaryl carboxamide - Benzonitrile - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Vinylogous halide - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• External Descriptors: monocarboxylic acid amide - organochlorine compound - nitrile - anilide fungicide - thiazoles

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Peso molecular: 298.100 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 296.953 Da
• Monoisotopic Mass: 296.953 Da
• Topological Polar Surface Area: 94.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 373.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1